============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 10 0.900 55.373 -5.917 -8.773 -99.200 -91.000 PHE 47 1.000 47.422 -4.813 3.854 -99.200 -91.000 TYR 61 0.840 62.412 -8.551 2.322 -99.200 -91.000 PHE 64 1.000 62.518 -13.767 -3.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpgK1 SER 347 HA 0.00 0.08 0.20 -0.75 4.49 4.03 3hpgK1 SER 347 HB2 0.00 0.09 0.09 -0.04 3.95 4.10 3hpgK1 SER 347 HB3 0.00 -0.07 0.19 -0.04 3.93 4.01 3hpgK1 MET 348 H 0.01 0.23 0.14 -0.55 8.47 8.29 3hpgK1 MET 348 HA 0.01 0.07 0.57 -0.75 4.52 4.41 3hpgK1 MET 348 HB2 0.01 0.05 0.15 -0.04 2.15 2.32 3hpgK1 MET 348 HB3 0.01 0.01 0.13 -0.04 2.03 2.14 3hpgK1 MET 348 HG2 0.01 0.05 0.01 -0.04 2.63 2.66 3hpgK1 MET 348 HG3 0.01 0.01 -0.21 -0.04 2.56 2.33 3hpgK1 MET 348 HE3 0.01 0.01 0.05 -0.04 2.10 2.13 3hpgK1 ASP 349 H 0.00 0.17 -0.40 -0.55 8.40 7.62 3hpgK1 ASP 349 HA -0.00 0.10 0.55 -0.75 4.63 4.52 3hpgK1 ASP 349 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.72 3hpgK1 ASP 349 HB3 -0.00 0.11 -0.00 -0.04 2.70 2.77 3hpgK1 SER 350 H 0.00 0.39 -0.17 -0.55 8.46 8.14 3hpgK1 SER 350 HA 0.01 0.10 0.73 -0.75 4.49 4.57 3hpgK1 SER 350 HB2 0.01 -0.03 0.09 -0.04 3.95 3.97 3hpgK1 SER 350 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 3hpgK1 ARG 351 H 0.01 0.35 -0.09 -0.55 8.46 8.17 3hpgK1 ARG 351 HA 0.01 0.09 0.53 -0.75 4.34 4.22 3hpgK1 ARG 351 HB2 0.01 0.01 0.08 -0.04 1.90 1.97 3hpgK1 ARG 351 HB3 0.01 0.06 0.19 -0.04 1.80 2.02 3hpgK1 ARG 351 HG2 0.02 0.01 -0.17 -0.04 1.67 1.50 3hpgK1 ARG 351 HG3 0.01 -0.01 0.03 -0.04 1.67 1.67 3hpgK1 ARG 351 HD2 0.01 -0.06 0.02 -0.04 3.22 3.16 3hpgK1 ARG 351 HD3 0.02 0.04 -0.01 -0.04 3.22 3.24 3hpgK1 LEU 352 H 0.01 0.43 -0.07 -0.55 8.37 8.19 3hpgK1 LEU 352 HA 0.03 0.11 0.47 -0.75 4.35 4.20 3hpgK1 LEU 352 HB2 -0.00 0.08 0.11 -0.04 1.64 1.79 3hpgK1 LEU 352 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.53 3hpgK1 LEU 352 HG 0.03 -0.03 0.06 -0.04 1.64 1.65 3hpgK1 LEU 352 HD13 0.02 0.03 0.04 -0.04 0.93 0.97 3hpgK1 LEU 352 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 3hpgK1 GLN 353 H 0.01 0.23 -0.43 -0.55 8.47 7.74 3hpgK1 GLN 353 HA 0.04 0.02 0.38 -0.75 4.36 4.05 3hpgK1 GLN 353 HB2 0.01 0.26 0.22 -0.04 2.15 2.60 3hpgK1 GLN 353 HB3 0.02 0.11 0.06 -0.04 2.02 2.17 3hpgK1 GLN 353 HG2 0.03 -0.03 0.02 -0.04 2.40 2.38 3hpgK1 GLN 353 HG3 0.03 -0.04 0.10 -0.04 2.39 2.44 3hpgK1 GLN 353 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 3hpgK1 GLN 353 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 3hpgK1 ARG 354 H 0.03 0.28 -0.72 -0.55 8.46 7.50 3hpgK1 ARG 354 HA 0.02 0.06 0.68 -0.75 4.34 4.34 3hpgK1 ARG 354 HB2 0.01 0.02 0.05 -0.04 1.90 1.94 3hpgK1 ARG 354 HB3 0.02 0.18 0.16 -0.04 1.80 2.12 3hpgK1 ARG 354 HG2 0.01 -0.06 -0.09 -0.04 1.67 1.49 3hpgK1 ARG 354 HG3 0.01 -0.04 0.03 -0.04 1.67 1.62 3hpgK1 ARG 354 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 3hpgK1 ARG 354 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 3hpgK1 ILE 355 H 0.04 0.42 0.05 -0.55 8.25 8.21 3hpgK1 ILE 355 HA 0.02 0.06 0.64 -0.75 4.18 4.15 3hpgK1 ILE 355 HB 0.05 0.03 0.10 -0.04 1.89 2.03 3hpgK1 ILE 355 HG12 0.03 -0.05 0.06 -0.04 1.49 1.49 3hpgK1 ILE 355 HG13 0.03 0.20 0.11 -0.04 1.21 1.51 3hpgK1 ILE 355 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 3hpgK1 ILE 355 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 3hpgK1 HIS 356 H 0.12 0.32 -0.33 -0.55 8.41 7.97 3hpgK1 HIS 356 HA -0.01 0.11 0.57 -0.75 4.63 4.54 3hpgK1 HIS 356 HB2 -0.02 0.07 0.08 -0.04 3.26 3.34 3hpgK1 HIS 356 HB3 -0.02 0.11 0.06 -0.04 3.20 3.30 3hpgK1 HIS 356 HD2 -0.03 0.07 0.07 -0.04 6.97 7.04 3hpgK1 HIS 356 HE1 -0.02 0.00 -0.14 -0.04 7.75 7.55 3hpgK1 ALA 357 H 0.02 0.28 -0.17 -0.55 8.40 7.99 3hpgK1 ALA 357 HA -0.18 0.00 0.37 -0.75 4.34 3.78 3hpgK1 ALA 357 HB3 -0.03 0.05 0.13 -0.04 1.41 1.52 3hpgK1 GLU 358 H -0.02 0.37 -0.46 -0.55 8.60 7.94 3hpgK1 GLU 358 HA -0.03 0.02 0.46 -0.75 4.29 3.98 3hpgK1 GLU 358 HB2 -0.00 0.08 0.13 -0.04 2.09 2.26 3hpgK1 GLU 358 HB3 -0.01 0.02 -0.07 -0.04 1.99 1.89 3hpgK1 GLU 358 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 3hpgK1 GLU 358 HG3 -0.01 0.02 0.03 -0.04 2.34 2.35 3hpgK1 ILE 359 H -0.04 0.35 -0.32 -0.55 8.25 7.70 3hpgK1 ILE 359 HA -0.04 -0.00 0.39 -0.75 4.18 3.78 3hpgK1 ILE 359 HB -0.03 0.08 0.11 -0.04 1.89 2.01 3hpgK1 ILE 359 HG12 0.01 -0.09 -0.08 -0.04 1.49 1.29 3hpgK1 ILE 359 HG13 0.01 0.29 0.12 -0.04 1.21 1.60 3hpgK1 ILE 359 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 3hpgK1 ILE 359 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.83 3hpgK1 LYS 360 H -0.17 0.43 -0.24 -0.55 8.42 7.89 3hpgK1 LYS 360 HA -0.12 0.07 0.46 -0.75 4.32 3.98 3hpgK1 LYS 360 HB2 -0.21 0.06 0.13 -0.04 1.87 1.81 3hpgK1 LYS 360 HB3 -0.13 -0.04 -0.06 -0.04 1.79 1.53 3hpgK1 LYS 360 HG2 -0.15 -0.02 -0.04 -0.04 1.46 1.21 3hpgK1 LYS 360 HG3 -0.28 0.02 -0.06 -0.04 1.46 1.10 3hpgK1 LYS 360 HD2 -0.31 -0.03 -0.07 -0.04 1.69 1.24 3hpgK1 LYS 360 HD3 -0.94 0.03 -0.16 -0.04 1.68 0.56 3hpgK1 LYS 360 HE2 -0.16 0.02 -0.02 -0.04 2.99 2.78 3hpgK1 LYS 360 HE3 -0.10 -0.02 -0.05 -0.04 2.99 2.78 3hpgK1 ASN 361 H -0.08 0.61 0.03 -0.55 8.53 8.53 3hpgK1 ASN 361 HA -0.04 -0.04 0.34 -0.75 4.76 4.26 3hpgK1 ASN 361 HB2 -0.04 0.10 0.10 -0.04 2.88 3.00 3hpgK1 ASN 361 HB3 -0.03 -0.06 0.06 -0.04 2.79 2.72 3hpgK1 ASN 361 HD21 -0.03 -0.06 -0.00 -0.04 7.03 6.90 3hpgK1 ASN 361 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.63 3hpgK1 SER 362 H -0.05 0.33 -0.80 -0.55 8.46 7.40 3hpgK1 SER 362 HA -0.01 0.08 0.58 -0.75 4.49 4.38 3hpgK1 SER 362 HB2 -0.01 -0.10 0.06 -0.04 3.95 3.86 3hpgK1 SER 362 HB3 -0.02 0.08 -0.06 -0.04 3.93 3.89 3hpgK1 LEU 363 H -0.05 0.63 -0.29 -0.55 8.37 8.11 3hpgK1 LEU 363 HA -0.02 0.09 0.89 -0.75 4.35 4.56 3hpgK1 LEU 363 HB2 -0.13 0.15 0.10 -0.04 1.64 1.72 3hpgK1 LEU 363 HB3 -0.18 -0.10 0.10 -0.04 1.64 1.43 3hpgK1 LEU 363 HG -0.12 0.07 -0.22 -0.04 1.64 1.32 3hpgK1 LEU 363 HD13 -0.34 -0.01 -0.05 -0.04 0.93 0.49 3hpgK1 LEU 363 HD23 -0.24 -0.02 -0.06 -0.04 0.89 0.54 3hpgK1 LYS 364 H -0.02 0.21 -0.23 -0.55 8.42 7.82 3hpgK1 LYS 364 HA -0.01 0.04 0.47 -0.75 4.32 4.06 3hpgK1 LYS 364 HB2 -0.01 0.06 -0.09 -0.04 1.87 1.80 3hpgK1 LYS 364 HB3 -0.01 -0.13 0.04 -0.04 1.79 1.65 3hpgK1 LYS 364 HG2 -0.03 0.15 0.06 -0.04 1.46 1.60 3hpgK1 LYS 364 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.40 3hpgK1 LYS 364 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 3hpgK1 LYS 364 HD3 -0.03 0.05 -0.14 -0.04 1.68 1.51 3hpgK1 LYS 364 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.80 3hpgK1 LYS 364 HE3 -0.04 -0.01 -0.22 -0.04 2.99 2.67 3hpgK1 ILE 365 H 0.01 0.10 0.13 -0.55 8.25 7.93 3hpgK1 ILE 365 HA 0.04 0.18 0.45 -0.75 4.18 4.09 3hpgK1 ILE 365 HB 0.01 -0.03 0.14 -0.04 1.89 1.97 3hpgK1 ILE 365 HG12 0.05 0.03 0.02 -0.04 1.49 1.55 3hpgK1 ILE 365 HG13 0.03 0.05 0.01 -0.04 1.21 1.26 3hpgK1 ILE 365 HG23 0.02 0.01 -0.07 -0.04 0.93 0.84 3hpgK1 ILE 365 HD13 0.02 0.00 0.03 -0.04 0.88 0.89 3hpgK1 ASP 366 H 0.01 0.09 -0.03 -0.55 8.40 7.91 3hpgK1 ASP 366 HA 0.01 0.13 0.45 -0.75 4.63 4.46 3hpgK1 ASP 366 HB2 0.00 0.04 0.17 -0.04 2.71 2.88 3hpgK1 ASP 366 HB3 0.00 -0.01 0.09 -0.04 2.70 2.75 3hpgK1 ASN 367 H 0.02 0.19 -1.35 -0.55 8.53 6.84 3hpgK1 ASN 367 HA 0.01 0.08 0.51 -0.75 4.76 4.61 3hpgK1 ASN 367 HB2 0.00 -0.07 -0.64 -0.04 2.88 2.14 3hpgK1 ASN 367 HB3 0.00 0.05 -0.09 -0.04 2.79 2.71 3hpgK1 ASN 367 HD21 -0.00 -0.03 0.00 -0.04 7.03 6.95 3hpgK1 ASN 367 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 3hpgK1 LEU 368 H 0.03 0.16 0.00 -0.55 8.37 8.01 3hpgK1 LEU 368 HA 0.04 0.24 0.28 -0.75 4.35 4.16 3hpgK1 LEU 368 HB2 0.04 -0.01 0.22 -0.04 1.64 1.86 3hpgK1 LEU 368 HB3 0.07 -0.12 0.14 -0.04 1.64 1.69 3hpgK1 LEU 368 HG 0.08 0.10 -0.02 -0.04 1.64 1.76 3hpgK1 LEU 368 HD13 0.10 -0.03 0.03 -0.04 0.93 0.99 3hpgK1 LEU 368 HD23 0.19 0.00 -0.02 -0.04 0.89 1.03 3hpgK1 ASP 369 H 0.02 0.66 0.37 -0.55 8.40 8.91 3hpgK1 ASP 369 HA 0.02 0.08 0.79 -0.75 4.63 4.78 3hpgK1 ASP 369 HB2 0.01 0.18 0.10 -0.04 2.71 2.96 3hpgK1 ASP 369 HB3 0.01 0.05 0.35 -0.04 2.70 3.06 3hpgK1 VAL 370 H 0.05 0.34 0.09 -0.55 8.24 8.17 3hpgK1 VAL 370 HA 0.08 0.15 0.33 -0.75 4.13 3.93 3hpgK1 VAL 370 HB 0.07 -0.07 0.11 -0.04 2.12 2.19 3hpgK1 VAL 370 HG13 0.15 0.04 -0.02 -0.04 0.97 1.09 3hpgK1 VAL 370 HG23 0.04 0.03 0.03 -0.04 0.95 1.01 3hpgK1 ASN 371 H 0.03 0.09 -0.40 -0.55 8.53 7.70 3hpgK1 ASN 371 HA 0.02 0.16 0.83 -0.75 4.76 5.01 3hpgK1 ASN 371 HB2 0.02 0.01 0.05 -0.04 2.88 2.92 3hpgK1 ASN 371 HB3 0.01 0.05 -0.02 -0.04 2.79 2.80 3hpgK1 ASN 371 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 3hpgK1 ASN 371 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 3hpgK1 ARG 372 H 0.02 0.26 -0.04 -0.55 8.46 8.15 3hpgK1 ARG 372 HA 0.01 0.11 0.64 -0.75 4.34 4.35 3hpgK1 ARG 372 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 3hpgK1 ARG 372 HB3 0.00 0.14 0.12 -0.04 1.80 2.02 3hpgK1 ARG 372 HG2 -0.00 0.02 0.04 -0.04 1.67 1.69 3hpgK1 ARG 372 HG3 0.00 -0.02 0.07 -0.04 1.67 1.67 3hpgK1 ARG 372 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 3hpgK1 ARG 372 HD3 -0.00 0.05 -0.02 -0.04 3.22 3.21 3hpgK1 CYS 373 H 0.02 0.14 -0.36 -0.55 8.50 7.75 3hpgK1 CYS 373 HA -0.00 0.20 0.60 -0.75 4.58 4.63 3hpgK1 CYS 373 HB2 -0.01 0.14 -0.01 -0.04 2.97 3.05 3hpgK1 CYS 373 HB3 0.02 -0.02 0.03 -0.04 2.97 2.96 3hpgK1 ILE 374 H 0.03 0.28 -0.14 -0.55 8.25 7.87 3hpgK1 ILE 374 HA 0.03 0.11 0.50 -0.75 4.18 4.06 3hpgK1 ILE 374 HB 0.02 0.06 0.11 -0.04 1.89 2.04 3hpgK1 ILE 374 HG12 0.04 -0.02 -0.08 -0.04 1.49 1.39 3hpgK1 ILE 374 HG13 0.04 0.30 0.18 -0.04 1.21 1.70 3hpgK1 ILE 374 HG23 0.02 0.00 -0.03 -0.04 0.93 0.88 3hpgK1 ILE 374 HD13 0.03 -0.05 -0.02 -0.04 0.88 0.81 3hpgK1 GLU 375 H 0.02 0.26 -0.47 -0.55 8.60 7.85 3hpgK1 GLU 375 HA 0.01 0.06 0.45 -0.75 4.29 4.07 3hpgK1 GLU 375 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 3hpgK1 GLU 375 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 3hpgK1 GLU 375 HG2 0.01 0.00 -0.09 -0.04 2.34 2.23 3hpgK1 GLU 375 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 3hpgK1 ALA 376 H 0.01 0.22 -0.62 -0.55 8.40 7.47 3hpgK1 ALA 376 HA 0.02 0.12 0.83 -0.75 4.34 4.55 3hpgK1 ALA 376 HB3 0.01 0.05 0.02 -0.04 1.41 1.45 3hpgK1 LEU 377 H 0.02 0.31 -0.16 -0.55 8.37 8.00 3hpgK1 LEU 377 HA 0.04 0.15 0.61 -0.75 4.35 4.40 3hpgK1 LEU 377 HB2 0.03 -0.03 0.11 -0.04 1.64 1.71 3hpgK1 LEU 377 HB3 0.04 -0.01 0.00 -0.04 1.64 1.63 3hpgK1 LEU 377 HG 0.02 0.14 -0.03 -0.04 1.64 1.73 3hpgK1 LEU 377 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 3hpgK1 LEU 377 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 3hpgK1 ASP 378 H 0.02 0.13 -0.47 -0.55 8.40 7.53 3hpgK1 ASP 378 HA 0.02 0.14 0.68 -0.75 4.63 4.73 3hpgK1 ASP 378 HB2 0.02 0.06 0.08 -0.04 2.71 2.82 3hpgK1 ASP 378 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 3hpgK1 GLU 379 H 0.02 0.26 -0.23 -0.55 8.60 8.11 3hpgK1 GLU 379 HA 0.02 0.05 0.50 -0.75 4.29 4.10 3hpgK1 GLU 379 HB2 0.02 0.07 0.17 -0.04 2.09 2.31 3hpgK1 GLU 379 HB3 0.02 0.07 0.11 -0.04 1.99 2.15 3hpgK1 GLU 379 HG2 0.02 -0.00 0.19 -0.04 2.34 2.50 3hpgK1 GLU 379 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 3hpgK1 LEU 380 H 0.03 0.03 -1.71 -0.55 8.37 6.17 3hpgK1 LEU 380 HA 0.05 0.09 0.43 -0.75 4.35 4.17 3hpgK1 LEU 380 HB2 0.06 0.10 -0.14 -0.04 1.64 1.62 3hpgK1 LEU 380 HB3 0.07 0.06 0.06 -0.04 1.64 1.80 3hpgK1 LEU 380 HG 0.15 -0.01 0.15 -0.04 1.64 1.89 3hpgK1 LEU 380 HD13 0.08 -0.01 0.02 -0.04 0.93 0.98 3hpgK1 LEU 380 HD23 0.13 -0.01 0.15 -0.04 0.89 1.12 3hpgK1 ALA 381 H 0.02 0.28 -0.11 -0.55 8.40 8.04 3hpgK1 ALA 381 HA -0.00 0.09 0.25 -0.75 4.34 3.92 3hpgK1 ALA 381 HB3 0.01 0.05 0.06 -0.04 1.41 1.48 3hpgK1 GLU 395 HA -0.07 -0.01 0.24 -0.75 4.29 3.69 3hpgK1 GLU 395 HB2 -0.17 0.01 -0.00 -0.04 2.09 1.88 3hpgK1 GLU 395 HB3 -0.04 0.02 0.01 -0.04 1.99 1.94 3hpgK1 GLU 395 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 3hpgK1 GLU 395 HG3 -0.05 0.00 0.06 -0.04 2.34 2.32 3hpgK1 MET 396 H -0.35 0.27 0.13 -0.55 8.47 7.98 3hpgK1 MET 396 HA -0.78 0.08 0.52 -0.75 4.52 3.58 3hpgK1 MET 396 HB2 -0.51 0.01 0.10 -0.04 2.15 1.71 3hpgK1 MET 396 HB3 -0.29 0.03 0.12 -0.04 2.03 1.84 3hpgK1 MET 396 HG2 -0.10 0.02 -0.01 -0.04 2.63 2.49 3hpgK1 MET 396 HG3 0.03 -0.02 0.09 -0.04 2.56 2.62 3hpgK1 MET 396 HE3 -0.13 0.01 -1.07 -0.04 2.10 0.87 3hpgK1 ILE 397 H -0.18 0.18 -0.17 -0.55 8.25 7.53 3hpgK1 ILE 397 HA -0.04 0.18 0.68 -0.75 4.18 4.24 3hpgK1 ILE 397 HB -0.10 0.02 -0.00 -0.04 1.89 1.77 3hpgK1 ILE 397 HG12 -0.48 0.02 -0.11 -0.04 1.49 0.88 3hpgK1 ILE 397 HG13 -0.29 -0.05 0.05 -0.04 1.21 0.88 3hpgK1 ILE 397 HG23 -0.07 0.03 0.01 -0.04 0.93 0.87 3hpgK1 ILE 397 HD13 -0.47 0.03 0.01 -0.04 0.88 0.41 3hpgK1 THR 398 H -0.04 0.11 -0.24 -0.55 8.28 7.56 3hpgK1 THR 398 HA 0.04 0.08 0.50 -0.75 4.39 4.25 3hpgK1 THR 398 HB 0.00 0.24 0.15 -0.04 4.32 4.67 3hpgK1 THR 398 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.07 3hpgK1 THR 399 H 0.04 0.39 -0.23 -0.55 8.28 7.94 3hpgK1 THR 399 HA 0.03 0.04 0.43 -0.75 4.39 4.13 3hpgK1 THR 399 HB 0.21 0.11 0.06 -0.04 4.32 4.66 3hpgK1 THR 399 HG23 0.00 -0.00 -0.14 -0.04 1.22 1.04 3hpgK1 LEU 400 H 0.05 0.25 -0.32 -0.55 8.37 7.81 3hpgK1 LEU 400 HA 0.05 0.05 0.42 -0.75 4.35 4.12 3hpgK1 LEU 400 HB2 0.12 -0.03 0.19 -0.04 1.64 1.87 3hpgK1 LEU 400 HB3 0.21 0.05 0.00 -0.04 1.64 1.85 3hpgK1 LEU 400 HG 0.07 0.01 0.06 -0.04 1.64 1.74 3hpgK1 LEU 400 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 3hpgK1 LEU 400 HD23 0.10 0.00 0.04 -0.04 0.89 1.00 3hpgK1 LYS 401 H 0.06 0.37 -0.39 -0.55 8.42 7.91 3hpgK1 LYS 401 HA -0.28 0.11 0.69 -0.75 4.32 4.09 3hpgK1 LYS 401 HB2 0.00 0.08 0.10 -0.04 1.87 2.00 3hpgK1 LYS 401 HB3 -0.02 0.05 0.15 -0.04 1.79 1.93 3hpgK1 LYS 401 HG2 -0.15 -0.04 -0.14 -0.04 1.46 1.08 3hpgK1 LYS 401 HG3 -0.52 -0.01 0.02 -0.04 1.46 0.91 3hpgK1 LYS 401 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 3hpgK1 LYS 401 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3hpgK1 LYS 401 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 3hpgK1 LYS 401 HE3 -0.12 0.00 -0.02 -0.04 2.99 2.81 3hpgK1 LYS 402 H -0.01 0.59 0.03 -0.55 8.42 8.48 3hpgK1 LYS 402 HA -0.02 -0.02 0.30 -0.75 4.32 3.82 3hpgK1 LYS 402 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.93 3hpgK1 LYS 402 HB3 -0.02 0.07 0.10 -0.04 1.79 1.91 3hpgK1 LYS 402 HG2 -0.02 -0.00 -0.08 -0.04 1.46 1.32 3hpgK1 LYS 402 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 3hpgK1 LYS 402 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 3hpgK1 LYS 402 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.58 3hpgK1 LYS 402 HE2 -0.05 0.01 -0.10 -0.04 2.99 2.81 3hpgK1 LYS 402 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 3hpgK1 ILE 403 H -0.04 0.24 -0.90 -0.55 8.25 7.00 3hpgK1 ILE 403 HA -0.05 0.14 0.73 -0.75 4.18 4.25 3hpgK1 ILE 403 HB -0.24 -0.10 0.06 -0.04 1.89 1.57 3hpgK1 ILE 403 HG12 -0.02 0.16 -0.04 -0.04 1.49 1.55 3hpgK1 ILE 403 HG13 -0.02 0.00 -0.23 -0.04 1.21 0.92 3hpgK1 ILE 403 HG23 -0.16 0.06 -0.12 -0.04 0.93 0.67 3hpgK1 ILE 403 HD13 -0.06 -0.03 -0.08 -0.04 0.88 0.67 3hpgK1 ARG 404 H -0.03 0.63 -0.15 -0.55 8.46 8.36 3hpgK1 ARG 404 HA 0.02 0.11 0.72 -0.75 4.34 4.44 3hpgK1 ARG 404 HB2 -0.07 -0.00 0.08 -0.04 1.90 1.87 3hpgK1 ARG 404 HB3 -0.03 -0.06 0.08 -0.04 1.80 1.75 3hpgK1 ARG 404 HG2 -0.05 -0.09 -0.09 -0.04 1.67 1.39 3hpgK1 ARG 404 HG3 -0.08 0.23 0.09 -0.04 1.67 1.87 3hpgK1 ARG 404 HD2 -0.52 -0.00 0.09 -0.04 3.22 2.74 3hpgK1 ARG 404 HD3 -0.26 0.00 0.09 -0.04 3.22 3.02 3hpgK1 ARG 405 H 0.02 0.24 -0.19 -0.55 8.46 7.98 3hpgK1 ARG 405 HA 0.03 0.13 0.54 -0.75 4.34 4.29 3hpgK1 ARG 405 HB2 0.03 0.09 0.10 -0.04 1.90 2.08 3hpgK1 ARG 405 HB3 0.03 -0.04 0.19 -0.04 1.80 1.93 3hpgK1 ARG 405 HG2 -0.00 0.01 -0.03 -0.04 1.67 1.60 3hpgK1 ARG 405 HG3 -0.02 -0.00 -0.06 -0.04 1.67 1.55 3hpgK1 ARG 405 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 3hpgK1 ARG 405 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 3hpgK1 PHE 406 H 0.17 0.40 -1.01 -0.55 8.34 7.35 3hpgK1 PHE 406 HA -0.01 0.09 0.68 -0.75 4.62 4.62 3hpgK1 PHE 406 HB2 -0.01 0.08 -0.06 -0.04 3.15 3.13 3hpgK1 PHE 406 HB3 -0.00 0.06 0.11 -0.04 3.06 3.19 3hpgK1 PHE 406 HD2 -0.00 0.03 0.03 -0.04 7.28 7.30 3hpgK1 PHE 406 HE2 -0.00 -0.00 -0.00 -0.04 7.38 7.33 3hpgK1 PHE 406 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 3hpgK1 LYS 407 H -0.08 0.26 0.03 -0.55 8.42 8.08 3hpgK1 LYS 407 HA -0.07 0.09 0.17 -0.75 4.32 3.75 3hpgK1 LYS 407 HB2 -0.11 -0.02 0.05 -0.04 1.87 1.75 3hpgK1 LYS 407 HB3 -0.08 0.00 0.02 -0.04 1.79 1.69 3hpgK1 LYS 407 HG2 -0.02 0.08 -0.02 -0.04 1.46 1.46 3hpgK1 LYS 407 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.39 3hpgK1 LYS 407 HD2 -0.02 0.02 -0.12 -0.04 1.69 1.53 3hpgK1 LYS 407 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 3hpgK1 LYS 407 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.91 3hpgK1 LYS 407 HE3 -0.04 -0.00 0.02 -0.04 2.99 2.92 3hpgK1 VAL 408 H -0.74 0.01 -0.43 -0.55 8.24 6.54 3hpgK1 VAL 408 HA -0.25 0.05 0.29 -0.75 4.13 3.46 3hpgK1 VAL 408 HB -1.54 -0.02 0.06 -0.04 2.12 0.58 3hpgK1 VAL 408 HG13 -0.16 -0.00 -0.18 -0.04 0.97 0.59 3hpgK1 VAL 408 HG23 -0.32 0.00 0.02 -0.04 0.95 0.62 3hpgK1 SER 409 H -0.34 0.20 -0.04 -0.55 8.46 7.74 3hpgK1 SER 409 HA -0.03 0.17 1.00 -0.75 4.49 4.87 3hpgK1 SER 409 HB2 0.09 0.06 0.05 -0.04 3.95 4.10 3hpgK1 SER 409 HB3 0.20 0.05 0.14 -0.04 3.93 4.29 3hpgK1 GLN 410 H -0.00 0.18 0.19 -0.55 8.47 8.28 3hpgK1 GLN 410 HA 0.01 0.25 0.68 -0.75 4.36 4.55 3hpgK1 GLN 410 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 3hpgK1 GLN 410 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 3hpgK1 GLN 410 HG2 -0.02 0.01 0.06 -0.04 2.40 2.40 3hpgK1 GLN 410 HG3 -0.01 0.01 0.05 -0.04 2.39 2.39 3hpgK1 GLN 410 HE21 -0.04 -0.00 -0.00 -0.04 6.97 6.89 3hpgK1 GLN 410 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.62 3hpgK1 VAL 411 H 0.03 0.08 0.07 -0.55 8.24 7.86 3hpgK1 VAL 411 HA 0.03 0.15 0.58 -0.75 4.13 4.13 3hpgK1 VAL 411 HB 0.03 0.00 0.07 -0.04 2.12 2.18 3hpgK1 VAL 411 HG13 0.03 0.02 0.02 -0.04 0.97 1.00 3hpgK1 VAL 411 HG23 0.02 0.01 0.06 -0.04 0.95 0.99 3hpgK1 ILE 412 H 0.08 0.04 -0.32 -0.55 8.25 7.49 3hpgK1 ILE 412 HA 0.06 0.12 0.65 -0.75 4.18 4.26 3hpgK1 ILE 412 HB 0.22 0.02 0.06 -0.04 1.89 2.15 3hpgK1 ILE 412 HG12 0.06 0.01 -0.06 -0.04 1.49 1.47 3hpgK1 ILE 412 HG13 0.09 -0.10 0.01 -0.04 1.21 1.17 3hpgK1 ILE 412 HG23 0.07 0.06 -0.12 -0.04 0.93 0.90 3hpgK1 ILE 412 HD13 0.13 0.01 0.02 -0.04 0.88 1.00 3hpgK1 MET 413 H 0.08 0.18 -0.27 -0.55 8.47 7.92 3hpgK1 MET 413 HA 0.08 0.19 0.59 -0.75 4.52 4.63 3hpgK1 MET 413 HB2 0.04 0.03 0.22 -0.04 2.15 2.40 3hpgK1 MET 413 HB3 0.04 -0.03 0.08 -0.04 2.03 2.08 3hpgK1 MET 413 HG2 0.09 0.10 0.07 -0.04 2.63 2.84 3hpgK1 MET 413 HG3 0.10 0.23 0.18 -0.04 2.56 3.03 3hpgK1 MET 413 HE3 0.01 0.01 0.00 -0.04 2.10 2.09 3hpgK1 GLU 414 H 0.04 0.20 -0.31 -0.55 8.60 7.98 3hpgK1 GLU 414 HA 0.03 0.09 0.46 -0.75 4.29 4.12 3hpgK1 GLU 414 HB2 0.02 0.12 0.16 -0.04 2.09 2.36 3hpgK1 GLU 414 HB3 0.03 0.01 0.16 -0.04 1.99 2.15 3hpgK1 GLU 414 HG2 0.02 -0.01 -0.11 -0.04 2.34 2.20 3hpgK1 GLU 414 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 3hpgK1 LYS 415 H 0.04 0.38 -0.02 -0.55 8.42 8.26 3hpgK1 LYS 415 HA 0.04 0.03 0.47 -0.75 4.32 4.10 3hpgK1 LYS 415 HB2 0.04 0.06 0.09 -0.04 1.87 2.01 3hpgK1 LYS 415 HB3 0.04 0.08 0.09 -0.04 1.79 1.95 3hpgK1 LYS 415 HG2 0.03 -0.03 0.03 -0.04 1.46 1.44 3hpgK1 LYS 415 HG3 0.03 0.06 0.13 -0.04 1.46 1.65 3hpgK1 LYS 415 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 3hpgK1 LYS 415 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 3hpgK1 LYS 415 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 3hpgK1 LYS 415 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 3hpgK1 SER 416 H 0.05 0.24 -0.62 -0.55 8.46 7.58 3hpgK1 SER 416 HA 0.08 0.08 0.64 -0.75 4.49 4.53 3hpgK1 SER 416 HB2 0.04 -0.01 -0.00 -0.04 3.95 3.94 3hpgK1 SER 416 HB3 0.04 0.18 0.09 -0.04 3.93 4.20 3hpgK1 THR 417 H 0.05 0.38 -0.08 -0.55 8.28 8.08 3hpgK1 THR 417 HA 0.08 0.10 0.64 -0.75 4.39 4.45 3hpgK1 THR 417 HB 0.04 0.06 0.18 -0.04 4.32 4.56 3hpgK1 THR 417 HG23 0.04 -0.03 0.01 -0.04 1.22 1.20 3hpgK1 MET 418 H 0.06 0.49 -0.07 -0.55 8.47 8.40 3hpgK1 MET 418 HA 0.05 0.02 0.46 -0.75 4.52 4.29 3hpgK1 MET 418 HB2 0.03 0.06 0.11 -0.04 2.15 2.30 3hpgK1 MET 418 HB3 0.04 0.06 0.12 -0.04 2.03 2.21 3hpgK1 MET 418 HG2 0.00 -0.01 -0.20 -0.04 2.63 2.39 3hpgK1 MET 418 HG3 0.01 -0.03 0.01 -0.04 2.56 2.51 3hpgK1 MET 418 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.03 3hpgK1 LEU 419 H 0.08 0.43 -0.16 -0.55 8.37 8.17 3hpgK1 LEU 419 HA -0.01 0.02 0.49 -0.75 4.35 4.11 3hpgK1 LEU 419 HB2 0.13 0.15 0.18 -0.04 1.64 2.06 3hpgK1 LEU 419 HB3 0.25 -0.05 0.02 -0.04 1.64 1.81 3hpgK1 LEU 419 HG 0.09 0.01 0.17 -0.04 1.64 1.87 3hpgK1 LEU 419 HD13 0.03 0.00 0.08 -0.04 0.93 1.00 3hpgK1 LEU 419 HD23 0.10 0.00 0.09 -0.04 0.89 1.05 3hpgK1 TYR 420 H 0.23 0.22 -0.71 -0.55 8.29 7.48 3hpgK1 TYR 420 HA 0.21 0.04 0.49 -0.75 4.56 4.54 3hpgK1 TYR 420 HB2 0.07 0.23 0.10 -0.04 3.06 3.42 3hpgK1 TYR 420 HB3 0.05 0.11 0.12 -0.04 2.98 3.23 3hpgK1 TYR 420 HD2 0.05 0.01 -0.17 -0.04 7.15 6.99 3hpgK1 TYR 420 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.78 3hpgK1 ASN 421 H 0.13 0.50 -0.07 -0.55 8.53 8.56 3hpgK1 ASN 421 HA 0.04 0.04 0.47 -0.75 4.76 4.56 3hpgK1 ASN 421 HB2 0.03 0.12 0.12 -0.04 2.88 3.11 3hpgK1 ASN 421 HB3 0.02 -0.08 0.07 -0.04 2.79 2.76 3hpgK1 ASN 421 HD21 0.06 -0.04 -0.04 -0.04 7.03 6.96 3hpgK1 ASN 421 HD22 0.04 -0.04 -0.01 -0.04 7.74 7.69 3hpgK1 LYS 422 H -0.07 0.36 -0.40 -0.55 8.42 7.75 3hpgK1 LYS 422 HA -0.17 0.00 0.56 -0.75 4.32 3.96 3hpgK1 LYS 422 HB2 -0.20 0.03 0.10 -0.04 1.87 1.76 3hpgK1 LYS 422 HB3 -0.57 0.22 0.08 -0.04 1.79 1.49 3hpgK1 LYS 422 HG2 -0.42 -0.07 0.05 -0.04 1.46 0.99 3hpgK1 LYS 422 HG3 -0.22 -0.04 0.06 -0.04 1.46 1.21 3hpgK1 LYS 422 HD2 -0.81 0.07 -0.02 -0.04 1.69 0.89 3hpgK1 LYS 422 HD3 -0.37 -0.06 -0.02 -0.04 1.68 1.19 3hpgK1 LYS 422 HE2 -0.16 0.00 0.02 -0.04 2.99 2.81 3hpgK1 LYS 422 HE3 -0.14 0.09 -0.00 -0.04 2.99 2.89 3hpgK1 PHE 423 H -0.09 0.36 -0.46 -0.55 8.34 7.60 3hpgK1 PHE 423 HA -0.09 0.13 0.72 -0.75 4.62 4.63 3hpgK1 PHE 423 HB2 -0.25 0.10 0.14 -0.04 3.15 3.10 3hpgK1 PHE 423 HB3 -0.16 -0.07 0.18 -0.04 3.06 2.97 3hpgK1 PHE 423 HD2 -0.06 0.11 -0.01 -0.04 7.28 7.27 3hpgK1 PHE 423 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.22 3hpgK1 PHE 423 HZ -0.02 -0.02 0.00 -0.04 7.32 7.24 3hpgK1 LYS 424 H -0.06 -0.01 -0.40 -0.55 8.42 7.40 3hpgK1 LYS 424 HA -0.03 0.14 0.51 -0.75 4.32 4.19 3hpgK1 LYS 424 HB2 -0.04 0.02 -0.02 -0.04 1.87 1.79 3hpgK1 LYS 424 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.73 3hpgK1 LYS 424 HG2 -0.08 -0.00 0.15 -0.04 1.46 1.49 3hpgK1 LYS 424 HG3 -0.27 0.12 -0.25 -0.04 1.46 1.02 3hpgK1 LYS 424 HD2 0.03 -0.05 0.00 -0.04 1.69 1.63 3hpgK1 LYS 424 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.61 3hpgK1 LYS 424 HE2 0.03 0.09 -0.14 -0.04 2.99 2.94 3hpgK1 LYS 424 HE3 0.07 -0.02 -0.06 -0.04 2.99 2.94 3hpgK1 ASN 425 H -0.04 0.03 0.08 -0.55 8.53 8.04 3hpgK1 ASN 425 HA -0.02 0.21 0.91 -0.75 4.76 5.11 3hpgK1 ASN 425 HB2 -0.03 0.06 0.06 -0.04 2.88 2.92 3hpgK1 ASN 425 HB3 -0.02 -0.03 0.10 -0.04 2.79 2.79 3hpgK1 ASN 425 HD21 0.00 -0.04 -0.00 -0.04 7.03 6.95 3hpgK1 ASN 425 HD22 -0.01 0.01 0.02 -0.04 7.74 7.71 3hpgK1 MET 426 H -0.06 0.12 0.01 -0.55 8.47 7.99 3hpgK1 MET 426 HA -0.05 0.06 0.19 -0.75 4.52 3.97 3hpgK1 MET 426 HB2 -0.13 0.19 0.22 -0.04 2.15 2.39 3hpgK1 MET 426 HB3 -0.07 -0.01 0.14 -0.04 2.03 2.05 3hpgK1 MET 426 HG2 -0.03 -0.03 0.05 -0.04 2.63 2.57 3hpgK1 MET 426 HG3 -0.07 -0.03 0.06 -0.04 2.56 2.48 3hpgK1 MET 426 HE3 -0.18 -0.00 0.01 -0.04 2.10 1.89